GENERAL INFO

Title: 000235287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.92151691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7697 -1.1313 0.6297 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7634 -117.9244 -122.6403 9.6372 3.5156 0.8172

JOB |

Energies

Energy Value Units
SCF Done: -1040.92147800 Eh
Zero-point correction 0.299304 Eh
Thermal correction to Energy 0.320458 Eh
Thermal correction to Enthalpy 0.321403 Eh
Thermal correction to Gibbs Free Energy 0.246737 Eh
Sum of electronic and zero-point Energies -1040.622174 Eh
Sum of electronic and thermal Energies -1040.601020 Eh
Sum of electronic and thermal Enthalpies -1040.600075 Eh
Sum of electronic and thermal Free Energies -1040.674741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7172 -1.2715 0.3703 1.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1984 -118.9829 -121.9539 9.8162 5.4734 1.4708

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